Publications related to Excited State-Specific CASSCF Theory for the Torsion of Ethylene

Related publications (31)

Correlation of powers of Hüsler-Reiss vectors and Brown-Resnick fields, and application to insured wind losses

H & uuml;sler-Reiss vectors and Brown-Resnick fields are popular models in multivariate and spatial extreme-value theory, respectively, and are widely used in applications. We provide analytical formulas for the correlation between powers of the components ...

Springer2024

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Roya Moghaddasi Fereidani

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

EPFL2024

Applications of the thawed Gaussian approximation to electronic spectroscopy

Eriks Kletnieks

The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...

EPFL2024

Nonlocally-resonant metamaterials

Aleksi Antoine Bossart

In this thesis, we unveil a third design path to manipulate elastic waves within architected media, distinct from the traditional phononic crystal and locally-resonant metamaterial concepts. The core innovation lies in the concept of nonlocal resonances, d ...

EPFL2023

Spin, Charge, and ?-Spin Separation in One-Dimensional Photodoped Mott Insulators

Philipp Georg Werner Seeberger

We show that effectively cold metastable states in one-dimensional photodoped Mott insulators described by the extended Hubbard model exhibit spin, charge, and q-spin separation. Their wave functions in the large on-site Coulomb interaction limit can be ex ...

AMER PHYSICAL SOC2023

Scattering from Time-Modulated Transmission-Line Loads: Theory and Experiments in Acoustics

Romain Christophe Rémy Fleury, Matthieu Francis Malléjac

Scattering wave systems that are periodically modulated in time offer many new degrees of freedom to control waves in both the spatial and frequency domains. Such systems, albeit linear, do not conserve frequency and require the adaptation of the usual the ...

American Physical Society (APS)2023

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Infrared-active phonons in one-dimensional materials and their spectroscopic signatures

Nicola Marzari, Thibault Daniel Pierre Sohier, Norma Rivano

Dimensionality provides a clear fingerprint on the dispersion of infrared-active, polar-optical phonons. For these phonons, the local dipoles parametrized by the Born effective charges drive the LO-TO splitting of bulk materials; this splitting actually br ...

Nature Portfolio2023

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Berend Smit, Senja Dominique Barthel

We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...

Amer Chemical Soc2023

Unbiasing time-dependent Variational Monte Carlo by projected quantum evolution

Giuseppe Carleo, Filippo Vicentini, Clemens Giuliani, Alessandro Sinibaldi

We analyze the accuracy and sample complexity of variational Monte Carlo approaches to simulate the dynamics of many-body quantum systems classically. By systematically studying the relevant stochastic estimators, we are able to: (i) prove that the most us ...

Verein Forderung Open Access Publizierens Quantenwissenschaf2023

Bayes Security: A Not So Average Metric

Carmela González Troncoso, Giovanni Cherubin

Security system designers favor worst-case security metrics, such as those derived from differential privacy (DP), due to the strong guarantees they provide. On the downside, these guarantees result in a high penalty on the system's performance. In this pa ...

IEEE2023

GLOBALLY plus -REGULAR VARIETIES AND THE MINIMAL MODEL PROGRAM FOR THREEFOLDS IN MIXED CHARACTERISTIC

Zsolt Patakfalvi

We establish the Minimal Model Program for arithmetic threefolds whose residue characteristics are greater than five. In doing this, we generalize the theory of global F-regularity to mixed characteristic and identify certain stable sections of adjoint lin ...

SPRINGER HEIDELBERG2023

Homogenization results for the generator of multiscale Langevin dynamics in weighted Sobolev spaces

Andrea Zanoni

We study the homogenization of the Poisson equation with a reaction term and of the eigenvalue problem associated to the generator of multiscale Langevin dynamics. Our analysis extends the theory of two-scale convergence to the case of weighted Sobolev spa ...

OXFORD UNIV PRESS2023

Robust Collaborative Learning with Linear Gradient Overhead

Rachid Guerraoui, Nirupam Gupta, Rafaël Benjamin Pinot, Le Nguyen Hoang, Sadegh Farhadkhani, John Stephan

Collaborative learning algorithms, such as distributed SGD (or D-SGD), are prone to faulty machines that may deviate from their prescribed algorithm because of software or hardware bugs, poisoned data or malicious behaviors. While many solutions have been ...

PLMR2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Long-distance coherent propagation of magnon polarons in a ferroelectric-ferromagnetic heterostructure

Jean-Philippe Ansermet, Haiming Yu, Peng Chen

We experimentally demonstrate the coherent propagation of magnon polarons, the hybridized excitations formed by the coupling of spin waves and Rayleigh/Love surface acoustic waves, in a heterostructure consisting of ferroelectric BaTiO3 and ferromagnetic L ...

Amer Physical Soc2023

Cycling Interaction Rituals in the Conflict against the Car. From the Bike Subculture to the City Scale and Beyond

Alexandre André Robert Rigal

Mobility scholars have long been interested in challenging the automobile's hegemony in the street, particularly by highlighting how to develop urban cycling. The article contributes to this task by explaining how one type of conflict between the bike and ...

Taylor & Francis Ltd2023

Measurement of the 171Tm beta spectrum

Lesya Shchutska, Maarten Willibrord Uriël Van Dijk, Alexey Boyarsky

The beta spectrum of the main transition of the 171Tm was measured using a double focalizing spectrometer. The instrument was lately improved in order to reduce its low energy threshold to 34 keV. We used the spectrometer to measure the energy end-point of ...

2023

Writing and Drawing Inventions: Patents and Technology in France and the United States (18th-19th centuries)

Jérôme Baudry

Description (through texts, images, models or samples) played a central role in the patent regimes that emerged in the eighteenth century, first in England, later in the United States and in France. Description ensured that the contract—protection in excha ...

2023

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Marc Hamilton Folkmann Garner

The allene radical cation can be stabilized both by Jahn-Teller distortion of the bond lengths and by torsion of the end-groups. However, only the latter happens and the allene radical cation relaxes into a twisted D-2 symmetry structure with equal double- ...

ROYAL SOC CHEMISTRY2022